3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

C30H30Cl2N6O6 — CID 54251530

About 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 54251530) has the molecular formula C30H30Cl2N6O6 and a molecular weight of 641.51 g/mol. Its IUPAC name is 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 54251530
• Molecular Formula: C30H30Cl2N6O6
• Molecular Weight: 641.51 g/mol
• Exact Mass: 640.16
• IUPAC Name: 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
• SMILES: COc1nc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NC(C)=O)nc4)c3Cl)c2n1CCO
• InChI: InChI=1S/C30H30Cl2N6O6/c1-18(40)35-25-11-7-19(15-33-25)8-12-26(41)34-16-27(42)37(2)23-10-9-21(31)20(28(23)32)17-44-24-6-4-5-22-29(24)38(13-14-39)30(36-22)43-3/h4-12,15,39H,13-14,16-17H2,1-3H3,(H,34,41)(H,33,35,40)
• InChIKey: QXBSQGBGQDDNRY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 54251530) is 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is COc1nc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NC(C)=O)nc4)c3Cl)c2n1CCO.

What is the InChIKey of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

The InChIKey is QXBSQGBGQDDNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O6/c1-18(40)35-25-11-7-19(15-33-25)8-12-26(41)34-16-27(42)37(2)23-10-9-21(31)20(28(23)32)17-44-24-6-4-5-22-29(24)38(13-14-39)30(36-22)43-3/h4-12,15,39H,13-14,16-17H2,1-3H3,(H,34,41)(H,33,35,40).

What are the key properties of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 641.51 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[3-(2-hydroxyethyl)-2-methoxybenzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 54251530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).